GENERAL INFO

Title: 000007247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -349.675613030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3129 0.3111 0.0587 0.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0550 -50.8806 -58.4918 -0.0114 0.1145 0.0179

JOB |

Energies

Energy Value Units
SCF Done: -349.675607876 Eh
Zero-point correction 0.180088 Eh
Thermal correction to Energy 0.189708 Eh
Thermal correction to Enthalpy 0.190652 Eh
Thermal correction to Gibbs Free Energy 0.145146 Eh
Sum of electronic and zero-point Energies -349.495520 Eh
Sum of electronic and thermal Energies -349.485900 Eh
Sum of electronic and thermal Enthalpies -349.484956 Eh
Sum of electronic and thermal Free Energies -349.530461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3115 0.3125 0.0584 0.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0752 -50.9024 -58.4912 0.0012 0.1254 0.0154

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